CID 164540384

C18H28BrLiN4O3S — CID 164540384

IUPAC—
SMILESCc1nc(N2CCC3(CC2)CO[CH-][C@H]3N[S@](=O)C(C)(C)C)c(CO)nc1Br.[Li+]
InChIInChI=1S/C18H28BrN4O3S.Li/c1-12-15(19)21-13(9-24)16(20-12)23-7-5-18(6-8-23)11-26-10-14(18)22-27(25)17(2,3)4;/h10,14,22,24H,5-9,11H2,1-4H3;/q-1;+1/t14-,27-;/m1./s1
InChIKeyGXASTUNSLFSPRV-LONDCNLASA-N
MW467.36 g/mol
LogP-0.76
Rot. Bonds4

About CID 164540384

CID 164540384 (PubChem CID 164540384) has the molecular formula C18H28BrLiN4O3S and a molecular weight of 467.36 g/mol.

Molecular Properties

Compound NameCID 164540384
PubChem CID164540384
Molecular FormulaC18H28BrLiN4O3S
Molecular Weight467.36 g/mol
Exact Mass466.12
IUPAC Name—
SMILESCc1nc(N2CCC3(CC2)CO[CH-][C@H]3N[S@](=O)C(C)(C)C)c(CO)nc1Br.[Li+]
InChIInChI=1S/C18H28BrN4O3S.Li/c1-12-15(19)21-13(9-24)16(20-12)23-7-5-18(6-8-23)11-26-10-14(18)22-27(25)17(2,3)4;/h10,14,22,24H,5-9,11H2,1-4H3;/q-1;+1/t14-,27-;/m1./s1
InChIKeyGXASTUNSLFSPRV-LONDCNLASA-N
XLogP-0.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide
CID 164540394
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
CID 164540381
[6-bromo-3-(4-ethyl-4-propylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 145442782
(R)-N-[1'-[5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 170682982
N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 155035691
N-[8-(5-bromo-6-methylimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 135240953
6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166673737
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726021
N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 168944090
(R)-N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-2-(difluoromethyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 168943992

Frequently Asked Questions

What is the IUPAC name of CID 164540384?
The IUPAC name of CID 164540384 (CID 164540384) is not available.
What is the SMILES notation for CID 164540384?
The canonical SMILES for CID 164540384 is Cc1nc(N2CCC3(CC2)CO[CH-][C@H]3N[S@](=O)C(C)(C)C)c(CO)nc1Br.[Li+].
What is the InChIKey of CID 164540384?
The InChIKey is GXASTUNSLFSPRV-LONDCNLASA-N. The full InChI is InChI=1S/C18H28BrN4O3S.Li/c1-12-15(19)21-13(9-24)16(20-12)23-7-5-18(6-8-23)11-26-10-14(18)22-27(25)17(2,3)4;/h10,14,22,24H,5-9,11H2,1-4H3;/q-1;+1/t14-,27-;/m1./s1.
What are the key properties of CID 164540384?
CID 164540384 has a molecular weight of 467.36 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164540384 is sourced from PubChem (CID 164540384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).